ID: ALA483993

Max Phase: Preclinical

Molecular Formula: C22H31N5O3

Molecular Weight: 413.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12

Standard InChI:  InChI=1S/C22H31N5O3/c1-14-13-19(30-7)15(2)12-18(14)20-16(3)25-27-21(20)23-17(4)24-22(27)26(8-10-28-5)9-11-29-6/h12-13H,8-11H2,1-7H3

Standard InChI Key:  RPKIJOOZVCXURK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 413.52

Molecular Weight (Monoisotopic): 413.2427

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 74.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.67

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.98

References

1. Gilligan PJ, He L, Clarke T, Tivitmahaisoon P, Lelas S, Li YW, Heman K, Fitzgerald L, Miller K, Zhang G, Marshall A, Krause C, McElroy J, Ward K, Shen H, Wong H, Grossman S, Nemeth G, Zaczek R, Arneric SP, Hartig P, Robertson DW, Trainor G..  (2009)  8-(4-Methoxyphenyl)pyrazolo[1,5-a]-1,3,5-triazines: selective and centrally active corticotropin-releasing factor receptor-1 (CRF1) antagonists.,  52  (9): [PMID:19361210] [10.1021/jm9000242]

Source

Source(1):

• Scientific Literature